GENERAL INFO

Title: 000178128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Cl 1 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1109.57290759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3545 1.9363 -0.3074 1.9923

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6722 -86.3439 -90.3932 3.2597 2.9024 -8.3128

JOB |

Energies

Energy Value Units
SCF Done: -1109.57293477 Eh
Zero-point correction 0.186387 Eh
Thermal correction to Energy 0.201817 Eh
Thermal correction to Enthalpy 0.202761 Eh
Thermal correction to Gibbs Free Energy 0.143493 Eh
Sum of electronic and zero-point Energies -1109.386548 Eh
Sum of electronic and thermal Energies -1109.371117 Eh
Sum of electronic and thermal Enthalpies -1109.370173 Eh
Sum of electronic and thermal Free Energies -1109.429442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6128 -1.1424 0.2492 1.9921

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3780 -75.7586 -90.9329 -8.7730 -6.4275 -5.7210

Report data Creative Commons License
This HTML file Creative Commons License